(2S)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioate

C12H14O6-2 — CID 7370026

IUPAC(2S)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioate
SMILESCC1(C)CC(=O)C([C@H](CC(=O)[O-])C(=O)[O-])=C(O)C1
InChIInChI=1S/C12H16O6/c1-12(2)4-7(13)10(8(14)5-12)6(11(17)18)3-9(15)16/h6,13H,3-5H2,1-2H3,(H,15,16)(H,17,18)/p-2/t6-/m0/s1
InChIKeyAYLCMDOUMNVYJS-LURJTMIESA-L
MW254.24 g/mol
LogP-1.31
Rot. Bonds4

About (2S)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioate

(2S)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioate (PubChem CID 7370026) has the molecular formula C12H14O6-2 and a molecular weight of 254.24 g/mol. Its IUPAC name is (2S)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioate.

Molecular Properties

Compound Name(2S)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioate
PubChem CID7370026
Molecular FormulaC12H14O6-2
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name(2S)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioate
SMILESCC1(C)CC(=O)C([C@H](CC(=O)[O-])C(=O)[O-])=C(O)C1
InChIInChI=1S/C12H16O6/c1-12(2)4-7(13)10(8(14)5-12)6(11(17)18)3-9(15)16/h6,13H,3-5H2,1-2H3,(H,15,16)(H,17,18)/p-2/t6-/m0/s1
InChIKeyAYLCMDOUMNVYJS-LURJTMIESA-L
XLogP-1.31
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-1.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

10-Ethyl-7,9-dimethyl-4,8-dioxospiro[4.5]dec-9-ene-1-carboxylic acid
CID 60208865
3-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxopentanoic acid
CID 597086
3-Methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic Acid
CID 14415078
1H-Indene-2-acetic acid, 2,3,4,5,6,7-hexahydro-7,7-dimethyl-1,4-dioxo-
CID 616835
Puraquinonic acid
CID 11196332
Spirodionic acid
CID 23635065
2,2'-Propane-1,1-diylbis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)
CID 3930643
Ethane, 1,1-bis(4,4-dimethyl-2-hydroxy-6-oxocyclohexenyl)-
CID 558084
5,5,5-Trifluoro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid
CID 14471247
Methyl 4-hydroxy-6,6-dimethyl-2-oxo-3-(1-oxobutyl)cyclohex-3enecarboxylate
CID 14400606
3-Hydroxy-5-oxo-4-propionylcyclohex-3-enecarboxylic acid
CID 86385
2,3,5,6,7,7a-Hexahydro-7a-methyl-1,5-dioxo-1H-indene-4-propanoic acid
CID 20833766

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioate?
The IUPAC name of (2S)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioate (CID 7370026) is (2S)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioate.
What is the SMILES notation for (2S)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioate?
The canonical SMILES for (2S)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioate is CC1(C)CC(=O)C([C@H](CC(=O)[O-])C(=O)[O-])=C(O)C1.
What is the InChIKey of (2S)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioate?
The InChIKey is AYLCMDOUMNVYJS-LURJTMIESA-L. The full InChI is InChI=1S/C12H16O6/c1-12(2)4-7(13)10(8(14)5-12)6(11(17)18)3-9(15)16/h6,13H,3-5H2,1-2H3,(H,15,16)(H,17,18)/p-2/t6-/m0/s1.
What are the key properties of (2S)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioate?
(2S)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioate has a molecular weight of 254.24 g/mol, XLogP of -1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioate is sourced from PubChem (CID 7370026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).